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Molecule
Tert-Butylbenzene
CAS: 98-06-6 · C10H14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-06-6
- Molecular Formula
- C10H14
- Molecular Mass
- 134.22 g/mol
Identifiers
CAS Registry Number
98-06-6
SMILES
CC(C)(C)c1ccccc1
InChI Key
YTZKOQUCBOVLHL-UHFFFAOYSA-N
InChI
InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3
Names and Synonyms
- Tert-Butylbenzene Common Name
- Benzene, (1,1-dimethylethyl)- Synonym
- Benzene, tert-butyl- Synonym
- (1,1-Dimethylethyl)benzene Synonym
- tert-Butylbenzene Synonym
- 2-Methyl-2-phenylpropane Synonym
- Trimethylphenylmethane Synonym
- Dimethylethylbenzene Synonym
- t-Butylbenzene Synonym
- Phenyltrimethylmethane Synonym
- NSC 6557 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.22 g/mol | CAS Common Chemistry |
| 134.22199999999998 g/mol | RDKit | |
| 134.222 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8669 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tert-Butylbenzene | CAS Common Chemistry |
| Boiling Point | 169.1 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YTZKOQUCBOVLHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -57.8 °C | CAS Common Chemistry |
| Name | tert-Butylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.9841000000000015 | RDKit |
| 2.9841 | RDKit | |
| 2.83 | chempirical lib | |
| Molar Refractivity | 45.14200000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 134.109550448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 134.22 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14.
